6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid

C10H5IO6 — CID 130245751

IUPAC6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid
SMILESO=C(O)c1c(O)c(O)cc2occ(I)c(=O)c12
InChIInChI=1S/C10H5IO6/c11-3-2-17-5-1-4(12)9(14)7(10(15)16)6(5)8(3)13/h1-2,12,14H,(H,15,16)
InChIKeyDBTIJPDMDMTUCT-UHFFFAOYSA-N
MW348.05 g/mol
LogP1.51
Rot. Bonds1

About 6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid

6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid (PubChem CID 130245751) has the molecular formula C10H5IO6 and a molecular weight of 348.05 g/mol. Its IUPAC name is 6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid.

Molecular Properties

Compound Name6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid
PubChem CID130245751
Molecular FormulaC10H5IO6
Molecular Weight348.05 g/mol
Exact Mass347.91
IUPAC Name6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid
SMILESO=C(O)c1c(O)c(O)cc2occ(I)c(=O)c12
InChIInChI=1S/C10H5IO6/c11-3-2-17-5-1-4(12)9(14)7(10(15)16)6(5)8(3)13/h1-2,12,14H,(H,15,16)
InChIKeyDBTIJPDMDMTUCT-UHFFFAOYSA-N
XLogP1.51
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.05
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid?
The IUPAC name of 6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid (CID 130245751) is 6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid.
What is the SMILES notation for 6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid?
The canonical SMILES for 6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid is O=C(O)c1c(O)c(O)cc2occ(I)c(=O)c12.
What is the InChIKey of 6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid?
The InChIKey is DBTIJPDMDMTUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5IO6/c11-3-2-17-5-1-4(12)9(14)7(10(15)16)6(5)8(3)13/h1-2,12,14H,(H,15,16).
What are the key properties of 6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid?
6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid has a molecular weight of 348.05 g/mol, XLogP of 1.51, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-3-iodo-4-oxochromene-5-carboxylic acid is sourced from PubChem (CID 130245751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).